CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-270.061348
Energy at 298.15K	-270.073519
HF Energy	-269.364888
Nuclear repulsion energy	303.879732

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3081	16.44
2	A'	3125	3004	8.96
3	A'	3116	2995	33.52
4	A'	3111	2990	25.54
5	A'	3058	2939	36.45
6	A'	3048	2930	25.14
7	A'	1609	1546	0.34
8	A'	1574	1512	1.07
9	A'	1546	1486	2.96
10	A'	1358	1305	0.43
11	A'	1320	1269	1.12
12	A'	1219	1172	0.34
13	A'	1186	1140	5.65
14	A'	1147	1102	0.34
15	A'	1056	1015	2.03
16	A'	968	930	0.82
17	A'	927	891	2.90
18	A'	896	861	1.52
19	A'	872	838	4.75
20	A'	826	794	0.61
21	A'	780	750	2.12
22	A'	737	708	42.29
23	A'	472	453	1.30
24	A'	395	379	2.76
25	A"	3176	3053	7.24
26	A"	3118	2997	44.12
27	A"	3093	2973	1.68
28	A"	3044	2926	20.20
29	A"	1557	1497	1.20
30	A"	1381	1327	10.47
31	A"	1338	1286	0.11
32	A"	1329	1278	0.06
33	A"	1318	1267	2.41
34	A"	1274	1224	0.38
35	A"	1200	1154	0.10
36	A"	1173	1127	0.23
37	A"	1074	1032	0.44
38	A"	979	941	0.01
39	A"	941	905	1.31
40	A"	912	877	0.63
41	A"	825	793	1.46
42	A"	797	766	2.63
43	A"	682	655	0.15
44	A"	483	465	0.07
45	A"	249	239	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33747.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 32434.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G*

A	B	C
0.12722	0.11158	0.09807

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.146	0.813	0.000
C2	0.230	0.255	1.148
C3	0.230	0.255	-1.148
C4	-1.148	0.782	0.676
C5	-1.148	0.782	-0.676
C6	0.230	-1.289	0.794
C7	0.230	-1.289	-0.794
H8	1.192	1.909	0.000
H9	2.154	0.374	0.000
H10	0.512	0.493	2.178
H11	0.512	0.493	-2.178
H12	-1.981	1.006	1.337
H13	-1.981	1.006	-1.337
H14	1.137	-1.772	1.183
H15	1.137	-1.772	-1.183
H16	-0.651	-1.794	1.210
H17	-0.651	-1.794	-1.210

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5710	1.5710	2.3913	2.3913	2.4268	2.4268	1.0971	1.0996	2.2904	2.2904	3.4063	3.4063	2.8435	2.8435	3.3895	3.3895
C2	1.5710		2.2959	1.5486	2.3457	1.5844	2.4811	2.2315	2.2435	1.0938	3.3459	2.3425	3.4099	2.2216	3.2202	2.2311	3.2455
C3	1.5710	2.2959		2.3457	1.5486	2.4811	1.5844	2.2315	2.2435	3.3459	1.0938	3.4099	2.3425	3.2202	2.2216	3.2455	2.2311
C4	2.3913	1.5486	2.3457		1.3521	2.4903	2.8894	2.6836	3.3947	2.2569	3.3139	1.0870	2.1904	3.4646	3.8992	2.6769	3.2307
C5	2.3913	2.3457	1.5486	1.3521		2.8894	2.4903	2.6836	3.3947	3.3139	2.2569	2.1904	1.0870	3.8992	3.4646	3.2307	2.6769
C6	2.4268	1.5844	2.4811	2.4903	2.8894		1.5880	3.4331	2.6640	2.2737	3.4764	3.2326	3.8337	1.0993	2.2287	1.0971	2.2464
C7	2.4268	2.4811	1.5844	2.8894	2.4903	1.5880		3.4331	2.6640	3.4764	2.2737	3.8337	3.2326	2.2287	1.0993	2.2464	1.0971
H8	1.0971	2.2315	2.2315	2.6836	2.6836	3.4331	3.4331		1.8121	2.6851	2.6851	3.5597	3.5597	3.8676	3.8676	4.3096	4.3096
H9	1.0996	2.2435	2.2435	3.3947	3.3947	2.6640	2.6640	1.8121		2.7296	2.7296	4.3914	4.3914	2.6531	2.6531	3.7455	3.7455
H10	2.2904	1.0938	3.3459	2.2569	3.3139	2.2737	3.4764	2.6851	2.7296		4.3551	2.6805	4.3397	2.5515	4.1010	2.7419	4.2493
H11	2.2904	3.3459	1.0938	3.3139	2.2569	3.4764	2.2737	2.6851	2.7296	4.3551		4.3397	2.6805	4.1010	2.5515	4.2493	2.7419
H12	3.4063	2.3425	3.4099	1.0870	2.1904	3.2326	3.8337	3.5597	4.3914	2.6805	4.3397		2.6745	4.1791	4.8781	3.1019	4.0117
H13	3.4063	3.4099	2.3425	2.1904	1.0870	3.8337	3.2326	3.5597	4.3914	4.3397	2.6805	2.6745		4.8781	4.1791	4.0117	3.1019
H14	2.8435	2.2216	3.2202	3.4646	3.8992	1.0993	2.2287	3.8676	2.6531	2.5515	4.1010	4.1791	4.8781		2.3669	1.7887	2.9878
H15	2.8435	3.2202	2.2216	3.8992	3.4646	2.2287	1.0993	3.8676	2.6531	4.1010	2.5515	4.8781	4.1791	2.3669		2.9878	1.7887
H16	3.3895	2.2311	3.2455	2.6769	3.2307	1.0971	2.2464	4.3096	3.7455	2.7419	4.2493	3.1019	4.0117	1.7887	2.9878		2.4198
H17	3.3895	3.2455	2.2311	3.2307	2.6769	2.2464	1.0971	4.3096	3.7455	4.2493	2.7419	4.0117	3.1019	2.9878	1.7887	2.4198

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.087	C1	C2	C6	100.544
C1	C2	H10	117.397	C1	C3	C5	100.087
C1	C3	C7	100.544	C1	C3	H11	117.397
C2	C1	C3	93.889	C2	C1	H8	112.293
C2	C1	H9	113.106	C2	C4	C5	107.742
C2	C4	H12	124.514	C2	C6	C7	102.909
C2	C6	H14	110.443	C2	C6	H16	111.319
C3	C1	H8	112.293	C3	C1	H9	113.106
C3	C5	C4	107.742	C3	C5	H13	124.514
C3	C7	C6	102.909	C3	C7	H15	110.443
C3	C7	H17	111.319	C4	C2	C6	105.279
C4	C2	H10	116.266	C4	C5	H13	127.465
C5	C3	C7	105.279	C5	C3	H11	116.266
C5	C4	H12	127.465	C6	C2	H10	114.971
C6	C7	H15	110.749	C6	C7	H17	112.275
C7	C3	H11	114.971	C7	C6	H14	110.749
C7	C6	H16	112.275	H8	C1	H9	111.158
H14	C6	H16	109.051	H15	C7	H17	109.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: QCISD/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H10 (Norbornene)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)